Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh
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Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Many-body theory; quantum Hall effect (81V70) Statistical mechanics of solids (82D20)
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Cites work
- A Class of Methods for Solving Nonlinear Simultaneous Equations
- Adaptive finite element algorithms for eigenvalue problems based on local averaging type a posteriori error estimates
- Electronic Structure
- Finite-element methods in electronic-structure theory
- Toward the optimal preconditioned eigensolver: Locally optimal block preconditioned conjugate gradient method
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- A symmetry-based decomposition approach to eigenvalue problems
- \({h-P}\) finite element approximation for full-potential electronic structure calculations
- Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods
- Higher-order adaptive finite-element methods for orbital-free density functional theory
- On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation
- Optimized local basis set for Kohn-Sham density functional theory
- A finite element algorithm using linear tetrahedral elements for quantum mechanical calculations
- NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
- Convergent and Orthogonality Preserving Schemes for Approximating the Kohn-Sham Orbitals
- Towards chemical accuracy using a multi-mesh adaptive finite element method in all-electron density functional theory
- Real-space density functional theory and time dependent density functional theory using finite/infinite element methods
- Higher-order finite element methods for Kohn-Sham density functional theory
- A parallel orbital-updating based optimization method for electronic structure calculations
- A singularity-based eigenfunction decomposition for Kohn-Sham equations
- Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
- Accurate finite element method for atomic calculations based on density functional theory and Hartree-Fock method
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- B-splines and NURBS based finite element methods for Kohn-Sham equations
- A mesh-free convex approximation scheme for Kohn-sham density functional theory
- A finite element recovery approach to eigenvalue approximations with applications to electronic structure calculations
- Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique
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- Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations
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